Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".Pages: 1
#1 2021-02-24 15:28:10
- jmcox2
- Member
- Registered: 2020-10-16
- Posts: 2
DFT-D3 Interface
I would love to be able to run some calculations in OpenMolcas with Grimme's D3 dispersion correction to the energy and gradients, but I'm not much of a developer myself. Is there a chance that this method might be implemented in Molcas/OpenMolcas in the future, or possibly that Molcas/OpenMolcas could interface with the existing DFT-D3 code?
Offline
Pages: 1
Last refresh: Today 06:40:01